(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid

C18H16BrNO4 — CID 90198643

IUPAC(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C18H16BrNO4/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20(23)24)13(19)10-12/h3-10,15-16H,2H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1
InChIKeyNHWOSSQEXTVQNH-XYJFISCASA-N
MW390.23 g/mol
LogP4.72
Rot. Bonds5

About (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid

(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 90198643) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID90198643
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C18H16BrNO4/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20(23)24)13(19)10-12/h3-10,15-16H,2H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1
InChIKeyNHWOSSQEXTVQNH-XYJFISCASA-N
XLogP4.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.72
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

(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 90198644
2-(2-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 77464542
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
CID 57214047
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808
(2R)-2-amino-2-(3-bromo-4-nitrophenyl)propanoic acid
CID 90098257
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid (CID 90198643) is (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid is CC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NHWOSSQEXTVQNH-XYJFISCASA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20(23)24)13(19)10-12/h3-10,15-16H,2H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 390.23 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90198643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).