cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide

C13H13BrN2O3 — CID 95774951

IUPACcis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CC1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN2O3/c14-9-3-1-2-8(6-9)13(4-5-13)15-12(17)10-7-11(10)16(18)19/h1-3,6,10-11H,4-5,7H2,(H,15,17)/t10-,11+/m1/s1
InChIKeyXSFGSNNCEFUIRS-MNOVXSKESA-N
MW325.16 g/mol
LogP2.22
Rot. Bonds4

About cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 95774951) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID95774951
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namecis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CC1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN2O3/c14-9-3-1-2-8(6-9)13(4-5-13)15-12(17)10-7-11(10)16(18)19/h1-3,6,10-11H,4-5,7H2,(H,15,17)/t10-,11+/m1/s1
InChIKeyXSFGSNNCEFUIRS-MNOVXSKESA-N
XLogP2.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
CID 97010988
9-amino-N-[1-(3-bromophenyl)cyclopropyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120990587
N-[1-(3-bromophenyl)cyclopropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119800393
(3S)-N-[1-(3-bromophenyl)cyclobutyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95580520
trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131484
(2S,5R)-5-(aminomethyl)-N-[1-(3-bromophenyl)cyclobutyl]oxolane-2-carboxamide
CID 120789412
N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 138997374
1-(3-bromophenyl)-N-methylcyclopropan-1-amine;hydrochloride
CID 175203393
7-amino-N-[1-(3-bromophenyl)cyclobutyl]heptanamide;hydrochloride
CID 119744837
5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
CID 122121818
N-[1-(3-bromophenyl)cyclobutyl]-2-thiomorpholin-3-ylacetamide
CID 119937586
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide (CID 95774951) is cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide is O=C(NC1(c2cccc(Br)c2)CC1)[C@@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is XSFGSNNCEFUIRS-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-9-3-1-2-8(6-9)13(4-5-13)15-12(17)10-7-11(10)16(18)19/h1-3,6,10-11H,4-5,7H2,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 325.16 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[1-(3-bromophenyl)cyclopropyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95774951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).