(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol

C10H13BrN2O3 — CID 97020173

IUPAC(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
SMILESC[C@H](CO)N(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-7(6-14)12(2)9-4-3-8(11)5-10(9)13(15)16/h3-5,7,14H,6H2,1-2H3/t7-/m1/s1
InChIKeyQBXCMBSHCILEIO-SSDOTTSWSA-N
MW289.13 g/mol
LogP2.17
Rot. Bonds4

About (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol

(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol (PubChem CID 97020173) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
PubChem CID97020173
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
SMILESC[C@H](CO)N(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-7(6-14)12(2)9-4-3-8(11)5-10(9)13(15)16/h3-5,7,14H,6H2,1-2H3/t7-/m1/s1
InChIKeyQBXCMBSHCILEIO-SSDOTTSWSA-N
XLogP2.17
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.17
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

4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol (CID 97020173) is (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol is C[C@H](CO)N(C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is QBXCMBSHCILEIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-7(6-14)12(2)9-4-3-8(11)5-10(9)13(15)16/h3-5,7,14H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol?
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 289.13 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 97020173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).