[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C13H17ClN4O3 — CID 62173229

IUPAC[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-15-12-10(14)7-9(8-11(12)18(20)21)13(19)17-5-3-16(2)4-6-17/h7-8,15H,3-6H2,1-2H3
InChIKeyNGRBGQQHDLEYHM-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.68
Rot. Bonds3

About [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 62173229) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID62173229
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-15-12-10(14)7-9(8-11(12)18(20)21)13(19)17-5-3-16(2)4-6-17/h7-8,15H,3-6H2,1-2H3
InChIKeyNGRBGQQHDLEYHM-UHFFFAOYSA-N
XLogP1.68
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.68
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

[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
CID 154359204
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 62173229) is [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CNc1c(Cl)cc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NGRBGQQHDLEYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-15-12-10(14)7-9(8-11(12)18(20)21)13(19)17-5-3-16(2)4-6-17/h7-8,15H,3-6H2,1-2H3.
What are the key properties of [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 312.76 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62173229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).