N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide

C14H17ClN2O4 — CID 114758144

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CCCl)CC1
InChIInChI=1S/C14H17ClN2O4/c1-21-12-8-10(17(19)20)2-3-11(12)13(18)16-9-14(4-5-14)6-7-15/h2-3,8H,4-7,9H2,1H3,(H,16,18)
InChIKeyDNOOZLGUECCPQJ-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.74
Rot. Bonds7

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide (PubChem CID 114758144) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
PubChem CID114758144
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CCCl)CC1
InChIInChI=1S/C14H17ClN2O4/c1-21-12-8-10(17(19)20)2-3-11(12)13(18)16-9-14(4-5-14)6-7-15/h2-3,8H,4-7,9H2,1H3,(H,16,18)
InChIKeyDNOOZLGUECCPQJ-UHFFFAOYSA-N
XLogP2.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 114758174
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,6-dimethoxybenzamide
CID 114758076
N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104784855
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide (CID 114758144) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CCCl)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide?
The InChIKey is DNOOZLGUECCPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-12-8-10(17(19)20)2-3-11(12)13(18)16-9-14(4-5-14)6-7-15/h2-3,8H,4-7,9H2,1H3,(H,16,18).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 114758144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).