2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide

C12H10ClN3O3 — CID 122615418

IUPAC2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C12H10ClN3O3/c1-15(12(7-14)4-5-12)11(17)9-6-8(16(18)19)2-3-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyNDFSCCOFENUHIG-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.38
Rot. Bonds3

About 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide

2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide (PubChem CID 122615418) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide
PubChem CID122615418
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C12H10ClN3O3/c1-15(12(7-14)4-5-12)11(17)9-6-8(16(18)19)2-3-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyNDFSCCOFENUHIG-UHFFFAOYSA-N
XLogP2.38
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
CID 161054765
CID 161054765
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
CID 82734656
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide (CID 122615418) is 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide is CN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1(C#N)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide?
The InChIKey is NDFSCCOFENUHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-15(12(7-14)4-5-12)11(17)9-6-8(16(18)19)2-3-10(9)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide?
2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide has a molecular weight of 279.68 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanocyclopropyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 122615418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).