3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide

C17H13BrCl2N2O — CID 5497279

IUPAC3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide
SMILESO=C(N/N=C\[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C17H13BrCl2N2O/c18-13-8-4-7-12(9-13)16(23)22-21-10-14-15(17(14,19)20)11-5-2-1-3-6-11/h1-10,14-15H,(H,22,23)/b21-10-/t14-,15-/m1/s1
InChIKeyGXIXHYZWZPAUCO-KEBOPYBWSA-N
MW412.11 g/mol
LogP4.75
Rot. Bonds4

About 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide

3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide (PubChem CID 5497279) has the molecular formula C17H13BrCl2N2O and a molecular weight of 412.11 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide
PubChem CID5497279
Molecular FormulaC17H13BrCl2N2O
Molecular Weight412.11 g/mol
Exact Mass409.96
IUPAC Name3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide
SMILESO=C(N/N=C\[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C17H13BrCl2N2O/c18-13-8-4-7-12(9-13)16(23)22-21-10-14-15(17(14,19)20)11-5-2-1-3-6-11/h1-10,14-15H,(H,22,23)/b21-10-/t14-,15-/m1/s1
InChIKeyGXIXHYZWZPAUCO-KEBOPYBWSA-N
XLogP4.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(Z)-[(1S,3R)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide
CID 7395831
3-bromo-N-(2-phenylethylideneamino)benzamide
CID 4684181
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
N-benzoyl-3-bromobenzamide
CID 118577200
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
3-bromo-N-[(Z)-[(2E)-2-hydroxyimino-1-phenylethylidene]amino]benzamide
CID 135642241
3-bromo-N-[(2-bromo-5-hydroxyphenyl)methylideneamino]benzamide
CID 71951581
1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84558954
N-[(E)-[5-benzyl-3-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2-hydroxyphenyl]methylideneamino]-3-bromobenzamide
CID 135437640

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide (CID 5497279) is 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide is O=C(N/N=C\[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide?
The InChIKey is GXIXHYZWZPAUCO-KEBOPYBWSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O/c18-13-8-4-7-12(9-13)16(23)22-21-10-14-15(17(14,19)20)11-5-2-1-3-6-11/h1-10,14-15H,(H,22,23)/b21-10-/t14-,15-/m1/s1.
What are the key properties of 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide has a molecular weight of 412.11 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[(1S,3S)-2,2-dichloro-3-phenylcyclopropyl]methylideneamino]benzamide is sourced from PubChem (CID 5497279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).