N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine

C16H10Cl3N5O2 — CID 4081353

IUPACN-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1
InChIInChI=1S/C16H10Cl3N5O2/c17-16(18,19)15-21-13-4-2-1-3-12(13)14(22-15)23-20-9-10-5-7-11(8-6-10)24(25)26/h1-9H,(H,21,22,23)
InChIKeyPNNCLJLHXYWJOA-UHFFFAOYSA-N
MW410.65 g/mol
LogP4.81
Rot. Bonds4

About N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine

N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine (PubChem CID 4081353) has the molecular formula C16H10Cl3N5O2 and a molecular weight of 410.65 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
PubChem CID4081353
Molecular FormulaC16H10Cl3N5O2
Molecular Weight410.65 g/mol
Exact Mass408.99
IUPAC NameN-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1
InChIInChI=1S/C16H10Cl3N5O2/c17-16(18,19)15-21-13-4-2-1-3-12(13)14(22-15)23-20-9-10-5-7-11(8-6-10)24(25)26/h1-9H,(H,21,22,23)
InChIKeyPNNCLJLHXYWJOA-UHFFFAOYSA-N
XLogP4.81
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
6-chloro-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 6138585
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
2-(2-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]quinazolin-4-amine
CID 5160943
N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
CID 25107655
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acridin-9-amine
CID 44715002
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]acridin-9-amine
CID 44715031
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine?
The IUPAC name of N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine (CID 4081353) is N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine is O=[N+]([O-])c1ccc(C=NNc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine?
The InChIKey is PNNCLJLHXYWJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N5O2/c17-16(18,19)15-21-13-4-2-1-3-12(13)14(22-15)23-20-9-10-5-7-11(8-6-10)24(25)26/h1-9H,(H,21,22,23).
What are the key properties of N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine?
N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine has a molecular weight of 410.65 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine is sourced from PubChem (CID 4081353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).