5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline

C12H15BrN2O3 — CID 114263323

IUPAC5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-6-18-9(2)8-14-11-7-10(13)4-5-12(11)15(16)17/h3-5,7,9,14H,1,6,8H2,2H3
InChIKeyKZECNAKXVZGOHB-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.36
Rot. Bonds7

About 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline

5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline (PubChem CID 114263323) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
PubChem CID114263323
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-3-6-18-9(2)8-14-11-7-10(13)4-5-12(11)15(16)17/h3-5,7,9,14H,1,6,8H2,2H3
InChIKeyKZECNAKXVZGOHB-UHFFFAOYSA-N
XLogP3.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
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
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The IUPAC name of 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline (CID 114263323) is 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The canonical SMILES for 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline is C=CCOC(C)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The InChIKey is KZECNAKXVZGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-6-18-9(2)8-14-11-7-10(13)4-5-12(11)15(16)17/h3-5,7,9,14H,1,6,8H2,2H3.
What are the key properties of 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline has a molecular weight of 315.17 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline is sourced from PubChem (CID 114263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).