N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide

C13H9Cl3N2O5 — CID 1077162

IUPACN-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide
SMILESO=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H9Cl3N2O5/c14-13(15,16)12(17-11(19)10-2-1-7-22-10)23-9-5-3-8(4-6-9)18(20)21/h1-7,12H,(H,17,19)/t12-/m0/s1
InChIKeyRNUJWGCAEZHQRV-LBPRGKRZSA-N
MW379.58 g/mol
LogP3.69
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide (PubChem CID 1077162) has the molecular formula C13H9Cl3N2O5 and a molecular weight of 379.58 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide
PubChem CID1077162
Molecular FormulaC13H9Cl3N2O5
Molecular Weight379.58 g/mol
Exact Mass377.96
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide
SMILESO=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H9Cl3N2O5/c14-13(15,16)12(17-11(19)10-2-1-7-22-10)23-9-5-3-8(4-6-9)18(20)21/h1-7,12H,(H,17,19)/t12-/m0/s1
InChIKeyRNUJWGCAEZHQRV-LBPRGKRZSA-N
XLogP3.69
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-(2-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 710698
N-(4-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 774010
N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 694001
N-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}furan-2-carboxamide
CID 2982164
N-cyclohexyl-5-nitrofuran-2-carboxamide
CID 840339
5-nitro-N-(4-prop-2-enoxyphenyl)furan-2-carboxamide
CID 71562416
N-[2-(4-methoxyanilino)-2-oxoethyl]furan-2-carboxamide
CID 771994
(2Z)-2-(2-furylcarbonylamino)-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 1897728
N-[3-(4-ethoxyanilino)-3-oxopropyl]furan-2-carboxamide
CID 2600480
N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 2952270
N-(4-ethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 754778
N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2575901

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide (CID 1077162) is N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide is O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide?
The InChIKey is RNUJWGCAEZHQRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H9Cl3N2O5/c14-13(15,16)12(17-11(19)10-2-1-7-22-10)23-9-5-3-8(4-6-9)18(20)21/h1-7,12H,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide?
N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide has a molecular weight of 379.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]furan-2-carboxamide is sourced from PubChem (CID 1077162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).