trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C14H11Cl2N3O — CID 95247693

IUPACtrans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3O/c15-12-2-1-9(7-13(12)16)10-8-11(10)14(20)19(5-3-17)6-4-18/h1-2,7,10-11H,5-6,8H2/t10-,11+/m0/s1
InChIKeyRXTYMVKHAVCFIX-WDEREUQCSA-N
MW308.17 g/mol
LogP2.97
Rot. Bonds4

About trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 95247693) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID95247693
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Nametrans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3O/c15-12-2-1-9(7-13(12)16)10-8-11(10)14(20)19(5-3-17)6-4-18/h1-2,7,10-11H,5-6,8H2/t10-,11+/m0/s1
InChIKeyRXTYMVKHAVCFIX-WDEREUQCSA-N
XLogP2.97
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
trans-(1S,2S)-2-(3,4-dichlorophenyl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]cyclopropane-1-carboxamide
CID 95247590
2-(3,4-dichlorophenyl)-N-methyl-N-piperidin-4-ylcyclopropane-1-carboxamide
CID 119442332
(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
CID 95352742
trans-(1S,2S)-2-(3,4-dichlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 95247432
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-(1,1-dioxothian-4-yl)-N-methylcyclopropane-1-carboxamide
CID 95784529
2-(3,4-dichlorophenyl)-N-piperidin-4-yl-N-propylcyclopropane-1-carboxamide;hydrochloride
CID 119824177
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)-2-methylpropyl]cyclopropane-1-carboxamide
CID 95244980
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 119522635
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 95247693) is trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is N#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is RXTYMVKHAVCFIX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c15-12-2-1-9(7-13(12)16)10-8-11(10)14(20)19(5-3-17)6-4-18/h1-2,7,10-11H,5-6,8H2/t10-,11+/m0/s1.
What are the key properties of trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 308.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N,N-bis(cyanomethyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95247693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).