2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one

C22H17N5O4 — CID 137060111

IUPAC2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12
InChIInChI=1S/C22H17N5O4/c28-21-19-3-1-2-4-20(19)24-22(25-21)26-23-13-15-7-11-18(12-8-15)31-14-16-5-9-17(10-6-16)27(29)30/h1-13H,14H2,(H2,24,25,26,28)/b23-13-
InChIKeyJCVMNEWKBQTLAQ-QRVIBDJDSA-N
MW415.41 g/mol
LogP3.86
Rot. Bonds7

About 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one

2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one (PubChem CID 137060111) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
PubChem CID137060111
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12
InChIInChI=1S/C22H17N5O4/c28-21-19-3-1-2-4-20(19)24-22(25-21)26-23-13-15-7-11-18(12-8-15)31-14-16-5-9-17(10-6-16)27(29)30/h1-13H,14H2,(H2,24,25,26,28)/b23-13-
InChIKeyJCVMNEWKBQTLAQ-QRVIBDJDSA-N
XLogP3.86
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135433330
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137030483
2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135719981
3-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 126097786
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
CID 110506375
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 98114884

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one (CID 137060111) is 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one is O=c1[nH]c(N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12.
What is the InChIKey of 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The InChIKey is JCVMNEWKBQTLAQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-21-19-3-1-2-4-20(19)24-22(25-21)26-23-13-15-7-11-18(12-8-15)31-14-16-5-9-17(10-6-16)27(29)30/h1-13H,14H2,(H2,24,25,26,28)/b23-13-.
What are the key properties of 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one has a molecular weight of 415.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137060111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).