N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide

C11H8BrN3O3 — CID 114003676

IUPACN-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C11H8BrN3O3/c12-8-5-7(15(17)18)1-2-9(8)14-10(16)11(6-13)3-4-11/h1-2,5H,3-4H2,(H,14,16)
InChIKeyFUHMCHQRQQGCLQ-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.60
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide

N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide (PubChem CID 114003676) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
PubChem CID114003676
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC NameN-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C11H8BrN3O3/c12-8-5-7(15(17)18)1-2-9(8)14-10(16)11(6-13)3-4-11/h1-2,5H,3-4H2,(H,14,16)
InChIKeyFUHMCHQRQQGCLQ-UHFFFAOYSA-N
XLogP2.60
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.60
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

N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
CID 78994923
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 63130791
N-(4-bromo-2,3-dichlorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114001899
N-(2-bromo-4-nitrophenyl)-2-cyano-2,3,3,3-tetrafluoropropanamide
CID 22163208
N-(2-bromo-5-fluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 107625940
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
N-(2-bromo-4-nitrophenyl)-2-propylpyrrolidine-2-carboxamide
CID 106974444
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide (CID 114003676) is N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide?
The InChIKey is FUHMCHQRQQGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-8-5-7(15(17)18)1-2-9(8)14-10(16)11(6-13)3-4-11/h1-2,5H,3-4H2,(H,14,16).
What are the key properties of N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide?
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide has a molecular weight of 310.11 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 114003676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).