N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide

C16H10ClN5O4 — CID 135788542

IUPACN-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(N/N=C\c1ccccc1Cl)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C16H10ClN5O4/c17-12-4-2-1-3-9(12)8-18-21-16(24)14-19-13-6-5-10(22(25)26)7-11(13)15(23)20-14/h1-8H,(H,21,24)(H,19,20,23)/b18-8-
InChIKeyBVNWERPMTOPLND-LSCVHKIXSA-N
MW371.74 g/mol
LogP2.25
Rot. Bonds4

About N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide

N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135788542) has the molecular formula C16H10ClN5O4 and a molecular weight of 371.74 g/mol. Its IUPAC name is N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135788542
Molecular FormulaC16H10ClN5O4
Molecular Weight371.74 g/mol
Exact Mass371.04
IUPAC NameN-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
SMILESO=C(N/N=C\c1ccccc1Cl)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C16H10ClN5O4/c17-12-4-2-1-3-9(12)8-18-21-16(24)14-19-13-6-5-10(22(25)26)7-11(13)15(23)20-14/h1-8H,(H,21,24)(H,19,20,23)/b18-8-
InChIKeyBVNWERPMTOPLND-LSCVHKIXSA-N
XLogP2.25
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

N-[(Z)-(2-chlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135788637
N-[(2,5-dichlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135538489
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
CID 135449642
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781512
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
N'-[(Z)-(2-chlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833568
4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-3H-quinazoline-2-carboxamide
CID 135691092
N-[(E)-(4-fluorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135691087
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide (CID 135788542) is N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide is O=C(N/N=C\c1ccccc1Cl)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1.
What is the InChIKey of N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is BVNWERPMTOPLND-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H10ClN5O4/c17-12-4-2-1-3-9(12)8-18-21-16(24)14-19-13-6-5-10(22(25)26)7-11(13)15(23)20-14/h1-8H,(H,21,24)(H,19,20,23)/b18-8-.
What are the key properties of N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide?
N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 371.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135788542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).