N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide

C12H10ClN3O3 — CID 78994923

IUPACN-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C12H10ClN3O3/c13-9-3-2-8(16(18)19)6-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5H2,(H,15,17)
InChIKeyCSUUZXDIEDISNI-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.88
Rot. Bonds3

About N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide

N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide (PubChem CID 78994923) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
PubChem CID78994923
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC NameN-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CCC1
InChIInChI=1S/C12H10ClN3O3/c13-9-3-2-8(16(18)19)6-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5H2,(H,15,17)
InChIKeyCSUUZXDIEDISNI-UHFFFAOYSA-N
XLogP2.88
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

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CID 107528618
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
1-cyano-N-(2-nitrophenyl)cyclopentane-1-carboxamide
CID 103604334
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CID 51246250
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
N-(2-bromo-3-chlorophenyl)-1-cyanocyclobutane-1-carboxamide
CID 103479524
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
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CID 4280315

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide (CID 78994923) is N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide is N#CC1(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CCC1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide?
The InChIKey is CSUUZXDIEDISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-9-3-2-8(16(18)19)6-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5H2,(H,15,17).
What are the key properties of N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide?
N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide has a molecular weight of 279.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 78994923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).