2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

C21H17N3O4 — CID 22918684

IUPAC2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc2c1CCC1=C2OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O4/c1-27-18-4-2-3-15-14(18)9-10-16-19(17(11-22)21(23)28-20(15)16)12-5-7-13(8-6-12)24(25)26/h2-8,19H,9-10,23H2,1H3
InChIKeyFXHUWIJTQYQWMU-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.77
Rot. Bonds3

About 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 22918684) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID22918684
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cccc2c1CCC1=C2OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O4/c1-27-18-4-2-3-15-14(18)9-10-16-19(17(11-22)21(23)28-20(15)16)12-5-7-13(8-6-12)24(25)26/h2-8,19H,9-10,23H2,1H3
InChIKeyFXHUWIJTQYQWMU-UHFFFAOYSA-N
XLogP3.77
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
2-amino-4-(4-cyanophenyl)-8-methoxy-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 23659851
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
CID 6483349
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile
CID 10837576
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5175737
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (CID 22918684) is 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is COc1cccc2c1CCC1=C2OC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is FXHUWIJTQYQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-18-4-2-3-15-14(18)9-10-16-19(17(11-22)21(23)28-20(15)16)12-5-7-13(8-6-12)24(25)26/h2-8,19H,9-10,23H2,1H3.
What are the key properties of 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 22918684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).