5-bromo-N-(2-methoxypropyl)-2-nitroaniline

C10H13BrN2O3 — CID 102699028

IUPAC5-bromo-N-(2-methoxypropyl)-2-nitroaniline
SMILESCOC(C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-7(16-2)6-12-9-5-8(11)3-4-10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyQJRGQSAHCQDXBY-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.80
Rot. Bonds5

About 5-bromo-N-(2-methoxypropyl)-2-nitroaniline

5-bromo-N-(2-methoxypropyl)-2-nitroaniline (PubChem CID 102699028) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxypropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-methoxypropyl)-2-nitroaniline
PubChem CID102699028
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name5-bromo-N-(2-methoxypropyl)-2-nitroaniline
SMILESCOC(C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-7(16-2)6-12-9-5-8(11)3-4-10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyQJRGQSAHCQDXBY-UHFFFAOYSA-N
XLogP2.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-bromo-4-ethyl-N-(2-methoxypropyl)-2-nitroaniline
CID 177354701
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxypropyl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-methoxypropyl)-2-nitroaniline (CID 102699028) is 5-bromo-N-(2-methoxypropyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-methoxypropyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-methoxypropyl)-2-nitroaniline is COC(C)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-methoxypropyl)-2-nitroaniline?
The InChIKey is QJRGQSAHCQDXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-7(16-2)6-12-9-5-8(11)3-4-10(9)13(14)15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 5-bromo-N-(2-methoxypropyl)-2-nitroaniline?
5-bromo-N-(2-methoxypropyl)-2-nitroaniline has a molecular weight of 289.13 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxypropyl)-2-nitroaniline is sourced from PubChem (CID 102699028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).