2-chloro-N-methyl-5-nitroquinazolin-4-amine

C9H7ClN4O2 — CID 114693051

IUPAC2-chloro-N-methyl-5-nitroquinazolin-4-amine
SMILESCNc1nc(Cl)nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C9H7ClN4O2/c1-11-8-7-5(12-9(10)13-8)3-2-4-6(7)14(15)16/h2-4H,1H3,(H,11,12,13)
InChIKeyYVUJMSZRKIULDT-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.23
Rot. Bonds2

About 2-chloro-N-methyl-5-nitroquinazolin-4-amine

2-chloro-N-methyl-5-nitroquinazolin-4-amine (PubChem CID 114693051) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-nitroquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-5-nitroquinazolin-4-amine
PubChem CID114693051
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name2-chloro-N-methyl-5-nitroquinazolin-4-amine
SMILESCNc1nc(Cl)nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C9H7ClN4O2/c1-11-8-7-5(12-9(10)13-8)3-2-4-6(7)14(15)16/h2-4H,1H3,(H,11,12,13)
InChIKeyYVUJMSZRKIULDT-UHFFFAOYSA-N
XLogP2.23
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline
CID 114693047
N,1-dimethyl-4-nitroindazol-3-amine
CID 12649187
4-bromo-2-methyl-5-nitroquinazoline
CID 106584479
N-methyl-3-nitropyridin-2-amine
CID 556349
4-chloro-5-nitroquinoline
CID 12582845
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
3,5-dichloro-6-(2-fluoro-6-nitrophenoxy)-N-methylpyridin-2-amine
CID 102761161
4-chloro-N-methyl-3-nitroquinolin-2-amine
CID 70975596
3,5-dichloro-6-(5-fluoro-2-nitrophenoxy)-N-methylpyridin-2-amine
CID 102760813
4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline
CID 114591597
5-nitroquinolin-4-amine
CID 53439998
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-nitroquinazolin-4-amine?
The IUPAC name of 2-chloro-N-methyl-5-nitroquinazolin-4-amine (CID 114693051) is 2-chloro-N-methyl-5-nitroquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-methyl-5-nitroquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-methyl-5-nitroquinazolin-4-amine is CNc1nc(Cl)nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 2-chloro-N-methyl-5-nitroquinazolin-4-amine?
The InChIKey is YVUJMSZRKIULDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c1-11-8-7-5(12-9(10)13-8)3-2-4-6(7)14(15)16/h2-4H,1H3,(H,11,12,13).
What are the key properties of 2-chloro-N-methyl-5-nitroquinazolin-4-amine?
2-chloro-N-methyl-5-nitroquinazolin-4-amine has a molecular weight of 238.63 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-nitroquinazolin-4-amine is sourced from PubChem (CID 114693051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).