1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide

C18H17BrN2O4 — CID 51871982

IUPAC1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrN2O4/c19-14-5-3-13(4-6-14)18(9-10-18)17(23)20-11-16(22)12-1-7-15(8-2-12)21(24)25/h1-8,16,22H,9-11H2,(H,20,23)/t16-/m1/s1
InChIKeyXCORCVFZXKCNKN-MRXNPFEDSA-N
MW405.25 g/mol
LogP3.24
Rot. Bonds6

About 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide

1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 51871982) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID51871982
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrN2O4/c19-14-5-3-13(4-6-14)18(9-10-18)17(23)20-11-16(22)12-1-7-15(8-2-12)21(24)25/h1-8,16,22H,9-11H2,(H,20,23)/t16-/m1/s1
InChIKeyXCORCVFZXKCNKN-MRXNPFEDSA-N
XLogP3.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 110437937
1-(4-bromophenyl)-N-(2-ethylbutyl)cyclopropane-1-carboxamide
CID 115612940
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
1-(4-bromophenyl)-N-(2-hydroxypropyl)cyclobutane-1-carboxamide
CID 78855875
N-(2-methoxyethyl)-1-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 100788996
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 95368233
1-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 100789042
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
1-(4-fluorophenyl)-N-[2-[4-(furan-2-yl)phenyl]-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 126852737
2-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 65218799

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide (CID 51871982) is 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide is O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is XCORCVFZXKCNKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c19-14-5-3-13(4-6-14)18(9-10-18)17(23)20-11-16(22)12-1-7-15(8-2-12)21(24)25/h1-8,16,22H,9-11H2,(H,20,23)/t16-/m1/s1.
What are the key properties of 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide?
1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 405.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).