3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine

C11H14BrN3O3 — CID 113250347

IUPAC3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCOCC2CC2)c(Br)c1
InChIInChI=1S/C11H14BrN3O3/c12-10-5-9(15(16)17)6-14-11(10)13-3-4-18-7-8-1-2-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyAOUBUZSKXZYFPD-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.59
Rot. Bonds7

About 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine

3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine (PubChem CID 113250347) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
PubChem CID113250347
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCOCC2CC2)c(Br)c1
InChIInChI=1S/C11H14BrN3O3/c12-10-5-9(15(16)17)6-14-11(10)13-3-4-18-7-8-1-2-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyAOUBUZSKXZYFPD-UHFFFAOYSA-N
XLogP2.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
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
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
6-chloro-N-[2-(cyclopropylmethoxy)ethyl]-4-nitropyridin-2-amine
CID 103888650
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
N-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365
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
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine (CID 113250347) is 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCCOCC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine?
The InChIKey is AOUBUZSKXZYFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c12-10-5-9(15(16)17)6-14-11(10)13-3-4-18-7-8-1-2-8/h5-6,8H,1-4,7H2,(H,13,14).
What are the key properties of 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine?
3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine has a molecular weight of 316.16 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 113250347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).