2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C18H13N5O3 — CID 914970

IUPAC2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O3/c1-11-20-16-14-7-2-3-8-15(14)21-17(16)18(24)22(11)19-10-12-5-4-6-13(9-12)23(25)26/h2-10,21H,1H3
InChIKeyKFANLKWZOVHSQX-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.98
Rot. Bonds3

About 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 914970) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID914970
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1nc2c([nH]c3ccccc32)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O3/c1-11-20-16-14-7-2-3-8-15(14)21-17(16)18(24)22(11)19-10-12-5-4-6-13(9-12)23(25)26/h2-10,21H,1H3
InChIKeyKFANLKWZOVHSQX-UHFFFAOYSA-N
XLogP2.98
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5408888
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5417016
7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 2004167
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 135549956
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-acetyl-6-nitro-1-[(E)-(3-nitrophenyl)methylideneamino]quinolin-2-one
CID 171342241
2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-quinolin-4-one
CID 155542140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 914970) is 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is Cc1nc2c([nH]c3ccccc32)c(=O)n1N=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KFANLKWZOVHSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c1-11-20-16-14-7-2-3-8-15(14)21-17(16)18(24)22(11)19-10-12-5-4-6-13(9-12)23(25)26/h2-10,21H,1H3.
What are the key properties of 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 347.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 914970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).