ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate

C17H25ClN2O5 — CID 153387174

IUPACethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
SMILESC=CCC(N)CCCOc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl.CC
InChIInChI=1S/C15H19ClN2O5.C2H6/c1-3-5-11(17)6-4-7-23-13-9-10(15(19)22-2)8-12(14(13)16)18(20)21;1-2/h3,8-9,11H,1,4-7,17H2,2H3;1-2H3
InChIKeyQDDHZPKUJWFZSB-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.12
Rot. Bonds9

About ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate

ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate (PubChem CID 153387174) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
PubChem CID153387174
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Nameethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
SMILESC=CCC(N)CCCOc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl.CC
InChIInChI=1S/C15H19ClN2O5.C2H6/c1-3-5-11(17)6-4-7-23-13-9-10(15(19)22-2)8-12(14(13)16)18(20)21;1-2/h3,8-9,11H,1,4-7,17H2,2H3;1-2H3
InChIKeyQDDHZPKUJWFZSB-UHFFFAOYSA-N
XLogP4.12
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
CID 157231306
methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
CID 154638927
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate
CID 168843653
methyl 4-nitro-3-octoxybenzoate
CID 18462171
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
CID 151891872
benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate
CID 162233184
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate?
The IUPAC name of ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate (CID 153387174) is ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate.
What is the SMILES notation for ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate?
The canonical SMILES for ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate is C=CCC(N)CCCOc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl.CC.
What is the InChIKey of ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate?
The InChIKey is QDDHZPKUJWFZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5.C2H6/c1-3-5-11(17)6-4-7-23-13-9-10(15(19)22-2)8-12(14(13)16)18(20)21;1-2/h3,8-9,11H,1,4-7,17H2,2H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate?
ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate has a molecular weight of 372.85 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate is sourced from PubChem (CID 153387174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).