4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide

C12H10BrN3O2 — CID 113296051

IUPAC4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C12H10BrN3O2/c1-18-11-8-9(13)2-3-10(11)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3
InChIKeyFSMVIVNDNVQYFR-UHFFFAOYSA-N
MW308.14 g/mol
LogP1.95
Rot. Bonds4

About 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide

4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide (PubChem CID 113296051) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
PubChem CID113296051
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C12H10BrN3O2/c1-18-11-8-9(13)2-3-10(11)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3
InChIKeyFSMVIVNDNVQYFR-UHFFFAOYSA-N
XLogP1.95
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
CID 80548287
4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
CID 78997563
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115368686
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
4-bromo-2-methoxy-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 78987573
4-bromo-N-(2-chloroethyl)-2-methoxy-N-methylbenzamide
CID 115370131
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
CID 3362935
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide?
The IUPAC name of 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide (CID 113296051) is 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)N(CC#N)CC#N.
What is the InChIKey of 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide?
The InChIKey is FSMVIVNDNVQYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-18-11-8-9(13)2-3-10(11)12(17)16(6-4-14)7-5-15/h2-3,8H,6-7H2,1H3.
What are the key properties of 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide?
4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide has a molecular weight of 308.14 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide is sourced from PubChem (CID 113296051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).