(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H13N3O3 — CID 40548919

IUPAC(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O3/c21-11-16-18(14-7-3-4-8-17(14)23(24)25)15-10-9-12-5-1-2-6-13(12)19(15)26-20(16)22/h1-10,18H,22H2/t18-/m1/s1
InChIKeyKOBCKAMPCIQPAW-GOSISDBHSA-N
MW343.34 g/mol
LogP3.97
Rot. Bonds2

About (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 40548919) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID40548919
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O3/c21-11-16-18(14-7-3-4-8-17(14)23(24)25)15-10-9-12-5-1-2-6-13(12)19(15)26-20(16)22/h1-10,18H,22H2/t18-/m1/s1
InChIKeyKOBCKAMPCIQPAW-GOSISDBHSA-N
XLogP3.97
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
CID 124891273
3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155543663
2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 155813506
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3296979
(4R)-2-amino-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1135142
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 40548919) is (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is KOBCKAMPCIQPAW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-16-18(14-7-3-4-8-17(14)23(24)25)15-10-9-12-5-1-2-6-13(12)19(15)26-20(16)22/h1-10,18H,22H2/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 343.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 40548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).