(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile

C21H17N3O5 — CID 121479185

IUPAC(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
SMILESCOc1ccc2occ(/C=C(\C#N)c3cc(N(C)C)ccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C21H17N3O5/c1-23(2)15-4-6-19(24(26)27)17(9-15)13(11-22)8-14-12-29-20-7-5-16(28-3)10-18(20)21(14)25/h4-10,12H,1-3H3/b13-8+
InChIKeyKLOFZKSWNZMFSW-MDWZMJQESA-N
MW391.38 g/mol
LogP3.84
Rot. Bonds5

About (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile

(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile (PubChem CID 121479185) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
PubChem CID121479185
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
SMILESCOc1ccc2occ(/C=C(\C#N)c3cc(N(C)C)ccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C21H17N3O5/c1-23(2)15-4-6-19(24(26)27)17(9-15)13(11-22)8-14-12-29-20-7-5-16(28-3)10-18(20)21(14)25/h4-10,12H,1-3H3/b13-8+
InChIKeyKLOFZKSWNZMFSW-MDWZMJQESA-N
XLogP3.84
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile (CID 121479185) is (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile is COc1ccc2occ(/C=C(\C#N)c3cc(N(C)C)ccc3[N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The InChIKey is KLOFZKSWNZMFSW-MDWZMJQESA-N. The full InChI is InChI=1S/C21H17N3O5/c1-23(2)15-4-6-19(24(26)27)17(9-15)13(11-22)8-14-12-29-20-7-5-16(28-3)10-18(20)21(14)25/h4-10,12H,1-3H3/b13-8+.
What are the key properties of (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
(Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile has a molecular weight of 391.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-(dimethylamino)-2-nitrophenyl]-3-(6-methoxy-4-oxochromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 121479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).