2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate

C8H9BrN4O4 — CID 83205044

IUPAC2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H9BrN4O4/c9-6-3-5(13(15)16)4-12-7(6)11-1-2-17-8(10)14/h3-4H,1-2H2,(H2,10,14)(H,11,12)
InChIKeyGKQBXCDVFZNLTQ-UHFFFAOYSA-N
MW305.09 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate

2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate (PubChem CID 83205044) has the molecular formula C8H9BrN4O4 and a molecular weight of 305.09 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
PubChem CID83205044
Molecular FormulaC8H9BrN4O4
Molecular Weight305.09 g/mol
Exact Mass303.98
IUPAC Name2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H9BrN4O4/c9-6-3-5(13(15)16)4-12-7(6)11-1-2-17-8(10)14/h3-4H,1-2H2,(H2,10,14)(H,11,12)
InChIKeyGKQBXCDVFZNLTQ-UHFFFAOYSA-N
XLogP1.26
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
2-[(3-bromo-5-methyl-2-pyridinyl)amino]ethyl carbamate
CID 105367093
3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
CID 113250347
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 113410745
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
N-(3-bromo-5-nitro-2-pyridinyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 79534620
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate?
The IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate (CID 83205044) is 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate is NC(=O)OCCNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate?
The InChIKey is GKQBXCDVFZNLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O4/c9-6-3-5(13(15)16)4-12-7(6)11-1-2-17-8(10)14/h3-4H,1-2H2,(H2,10,14)(H,11,12).
What are the key properties of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate?
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate has a molecular weight of 305.09 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate is sourced from PubChem (CID 83205044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).