(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C19H19N3O5 — CID 1420852

IUPAC(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-19(2)7-13(23)17-15(8-19)27-18(21)11(9-20)16(17)10-4-5-14(26-3)12(6-10)22(24)25/h4-6,16H,7-8,21H2,1-3H3/t16-/m0/s1
InChIKeyDJHJACQNKBDFDB-INIZCTEOSA-N
MW369.38 g/mol
LogP3.05
Rot. Bonds3

About (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 1420852) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID1420852
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-19(2)7-13(23)17-15(8-19)27-18(21)11(9-20)16(17)10-4-5-14(26-3)12(6-10)22(24)25/h4-6,16H,7-8,21H2,1-3H3/t16-/m0/s1
InChIKeyDJHJACQNKBDFDB-INIZCTEOSA-N
XLogP3.05
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile;ethanol
CID 90481421
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 3116790
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide
CID 98121164
(4R)-2-amino-4-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 995247
(4R)-2-amino-4-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1286422
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 1420852) is (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].
What is the InChIKey of (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is DJHJACQNKBDFDB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-19(2)7-13(23)17-15(8-19)27-18(21)11(9-20)16(17)10-4-5-14(26-3)12(6-10)22(24)25/h4-6,16H,7-8,21H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1420852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).