(2-bromo-4-methyl-5-nitrophenyl)cyanamide

C8H6BrN3O2 — CID 104815335

IUPAC(2-bromo-4-methyl-5-nitrophenyl)cyanamide
SMILESCc1cc(Br)c(NC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c1-5-2-6(9)7(11-4-10)3-8(5)12(13)14/h2-3,11H,1H3
InChIKeyMUUTZBFWGAXXPZ-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.56
Rot. Bonds2

About (2-bromo-4-methyl-5-nitrophenyl)cyanamide

(2-bromo-4-methyl-5-nitrophenyl)cyanamide (PubChem CID 104815335) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is (2-bromo-4-methyl-5-nitrophenyl)cyanamide.

Molecular Properties

Compound Name(2-bromo-4-methyl-5-nitrophenyl)cyanamide
PubChem CID104815335
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name(2-bromo-4-methyl-5-nitrophenyl)cyanamide
SMILESCc1cc(Br)c(NC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c1-5-2-6(9)7(11-4-10)3-8(5)12(13)14/h2-3,11H,1H3
InChIKeyMUUTZBFWGAXXPZ-UHFFFAOYSA-N
XLogP2.56
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methyl-5-nitrophenyl)cyanamide?
The IUPAC name of (2-bromo-4-methyl-5-nitrophenyl)cyanamide (CID 104815335) is (2-bromo-4-methyl-5-nitrophenyl)cyanamide.
What is the SMILES notation for (2-bromo-4-methyl-5-nitrophenyl)cyanamide?
The canonical SMILES for (2-bromo-4-methyl-5-nitrophenyl)cyanamide is Cc1cc(Br)c(NC#N)cc1[N+](=O)[O-].
What is the InChIKey of (2-bromo-4-methyl-5-nitrophenyl)cyanamide?
The InChIKey is MUUTZBFWGAXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-5-2-6(9)7(11-4-10)3-8(5)12(13)14/h2-3,11H,1H3.
What are the key properties of (2-bromo-4-methyl-5-nitrophenyl)cyanamide?
(2-bromo-4-methyl-5-nitrophenyl)cyanamide has a molecular weight of 256.06 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methyl-5-nitrophenyl)cyanamide is sourced from PubChem (CID 104815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).