(N-bromo-2-nitroanilino) formate

C7H5BrN2O4 — CID 174813515

IUPAC(N-bromo-2-nitroanilino) formate
SMILESO=CON(Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c8-9(14-5-11)6-3-1-2-4-7(6)10(12)13/h1-5H
InChIKeyYWSDVIDVAGZRMB-UHFFFAOYSA-N
MW261.03 g/mol
LogP1.80
Rot. Bonds4

About (N-bromo-2-nitroanilino) formate

(N-bromo-2-nitroanilino) formate (PubChem CID 174813515) has the molecular formula C7H5BrN2O4 and a molecular weight of 261.03 g/mol. Its IUPAC name is (N-bromo-2-nitroanilino) formate.

Molecular Properties

Compound Name(N-bromo-2-nitroanilino) formate
PubChem CID174813515
Molecular FormulaC7H5BrN2O4
Molecular Weight261.03 g/mol
Exact Mass259.94
IUPAC Name(N-bromo-2-nitroanilino) formate
SMILESO=CON(Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrN2O4/c8-9(14-5-11)6-3-1-2-4-7(6)10(12)13/h1-5H
InChIKeyYWSDVIDVAGZRMB-UHFFFAOYSA-N
XLogP1.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

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CID 13272655
N,N-bis(methoxymethyl)-2-nitroaniline
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CID 151853711
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CID 154322390
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
azanide;1,2-dinitrobenzene;platinum
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2-nitro-N-phenyl-N-prop-2-enylaniline
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1-bromo-2-nitrobenzene
CID 158366116
CID 174580034
CID 174580034
sodium 2-nitrobenzaldehyde
CID 23669302
[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate
CID 151480150
N-methyl-N-(2-nitrophenyl)pyridin-3-amine
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Frequently Asked Questions

What is the IUPAC name of (N-bromo-2-nitroanilino) formate?
The IUPAC name of (N-bromo-2-nitroanilino) formate (CID 174813515) is (N-bromo-2-nitroanilino) formate.
What is the SMILES notation for (N-bromo-2-nitroanilino) formate?
The canonical SMILES for (N-bromo-2-nitroanilino) formate is O=CON(Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (N-bromo-2-nitroanilino) formate?
The InChIKey is YWSDVIDVAGZRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O4/c8-9(14-5-11)6-3-1-2-4-7(6)10(12)13/h1-5H.
What are the key properties of (N-bromo-2-nitroanilino) formate?
(N-bromo-2-nitroanilino) formate has a molecular weight of 261.03 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-bromo-2-nitroanilino) formate is sourced from PubChem (CID 174813515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).