2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline

C12H11ClN4O2 — CID 114693047

IUPAC2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline
SMILESO=[N+]([O-])c1cccc2nc(Cl)nc(N3CCCC3)c12
InChIInChI=1S/C12H11ClN4O2/c13-12-14-8-4-3-5-9(17(18)19)10(8)11(15-12)16-6-1-2-7-16/h3-5H,1-2,6-7H2
InChIKeyJMKARUUQBXOARK-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.79
Rot. Bonds2

About 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline

2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline (PubChem CID 114693047) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline.

Molecular Properties

Compound Name2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline
PubChem CID114693047
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline
SMILESO=[N+]([O-])c1cccc2nc(Cl)nc(N3CCCC3)c12
InChIInChI=1S/C12H11ClN4O2/c13-12-14-8-4-3-5-9(17(18)19)10(8)11(15-12)16-6-1-2-7-16/h3-5H,1-2,6-7H2
InChIKeyJMKARUUQBXOARK-UHFFFAOYSA-N
XLogP2.79
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-N-methyl-5-nitroquinazolin-4-amine
CID 114693051
7-nitro-2-piperidin-1-yl-1,3-benzothiazole
CID 102172622
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
4-chloro-5-nitroquinoline
CID 12582845
8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 136530368
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
2,6-dichloro-4-pyrrolidin-1-ylquinazoline
CID 114692901
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
4-bromo-2-methyl-5-nitroquinazoline
CID 106584479
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline?
The IUPAC name of 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline (CID 114693047) is 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline.
What is the SMILES notation for 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline?
The canonical SMILES for 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline is O=[N+]([O-])c1cccc2nc(Cl)nc(N3CCCC3)c12.
What is the InChIKey of 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline?
The InChIKey is JMKARUUQBXOARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-12-14-8-4-3-5-9(17(18)19)10(8)11(15-12)16-6-1-2-7-16/h3-5H,1-2,6-7H2.
What are the key properties of 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline?
2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline has a molecular weight of 278.70 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline is sourced from PubChem (CID 114693047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).