N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide

C13H12BrN3O3 — CID 107790393

IUPACN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)o1
InChIInChI=1S/C13H12BrN3O3/c1-7-2-5-11(20-7)13(18)16-10-4-3-8(6-9(10)14)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeySAIBIGZVUWQUOR-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.70
Rot. Bonds3

About N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide

N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide (PubChem CID 107790393) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
PubChem CID107790393
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)o1
InChIInChI=1S/C13H12BrN3O3/c1-7-2-5-11(20-7)13(18)16-10-4-3-8(6-9(10)14)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeySAIBIGZVUWQUOR-UHFFFAOYSA-N
XLogP2.70
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-2-carboxamide
CID 106689373
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
N-(2-amino-4-bromophenyl)-5-methylfuran-2-carboxamide
CID 43130501
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
CID 107790367
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
N-(2-amino-4-methylphenyl)-5-methylfuran-2-carboxamide
CID 43259016

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide (CID 107790393) is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)o1.
What is the InChIKey of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is SAIBIGZVUWQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-7-2-5-11(20-7)13(18)16-10-4-3-8(6-9(10)14)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide?
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 107790393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).