CID 145466905

C14H11BBr2N2O — CID 145466905

IUPAC—
SMILES[B]c1c(C)ccc(Br)c1Nc1ccc(C(=O)CBr)nc1
InChIInChI=1S/C14H11BBr2N2O/c1-8-2-4-10(17)14(13(8)15)19-9-3-5-11(18-7-9)12(20)6-16/h2-5,7,19H,6H2,1H3
InChIKeyNIXKVAOZGUBIOP-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.27
Rot. Bonds4

About CID 145466905

CID 145466905 (PubChem CID 145466905) has the molecular formula C14H11BBr2N2O and a molecular weight of 393.88 g/mol.

Molecular Properties

Compound NameCID 145466905
PubChem CID145466905
Molecular FormulaC14H11BBr2N2O
Molecular Weight393.88 g/mol
Exact Mass391.93
IUPAC Name—
SMILES[B]c1c(C)ccc(Br)c1Nc1ccc(C(=O)CBr)nc1
InChIInChI=1S/C14H11BBr2N2O/c1-8-2-4-10(17)14(13(8)15)19-9-3-5-11(18-7-9)12(20)6-16/h2-5,7,19H,6H2,1H3
InChIKeyNIXKVAOZGUBIOP-UHFFFAOYSA-N
XLogP3.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-3-methylanilino)-N,N-diethylpyridine-2-carboxamide
CID 109194687
5-anilino-N-(4-bromo-3-methylphenyl)pyridine-2-carboxamide
CID 109197124
[5-(4-bromo-3-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181936
N-(4-bromo-3-methylphenyl)-5-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109185609
5-(2,6-difluoro-3-methylanilino)pyridine-2-carboxylic acid
CID 104638966
5-(3-ethyl-4-methylanilino)pyridine-2-carboxylic acid
CID 114250389
5-(2-bromoanilino)-N,N-diethylpyridine-2-carboxamide
CID 109194683
N-cyclopropyl-5-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109179932
N-cyclopropyl-5-(2-ethyl-6-methylanilino)pyridine-2-carboxamide
CID 109179938
N-butyl-5-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109180718
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
5-(3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109186013

Frequently Asked Questions

What is the IUPAC name of CID 145466905?
The IUPAC name of CID 145466905 (CID 145466905) is not available.
What is the SMILES notation for CID 145466905?
The canonical SMILES for CID 145466905 is [B]c1c(C)ccc(Br)c1Nc1ccc(C(=O)CBr)nc1.
What is the InChIKey of CID 145466905?
The InChIKey is NIXKVAOZGUBIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BBr2N2O/c1-8-2-4-10(17)14(13(8)15)19-9-3-5-11(18-7-9)12(20)6-16/h2-5,7,19H,6H2,1H3.
What are the key properties of CID 145466905?
CID 145466905 has a molecular weight of 393.88 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145466905 is sourced from PubChem (CID 145466905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).