[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C17H18Cl2N4O4 — CID 133380310

IUPAC[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1c(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N4O4/c1-21-12(9-13(18)16(21)19)10-20-14-3-2-11(8-15(14)23(25)26)17(24)22-4-6-27-7-5-22/h2-3,8-9,20H,4-7,10H2,1H3
InChIKeyHNORRNVYOGUXIB-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.32
Rot. Bonds5

About [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133380310) has the molecular formula C17H18Cl2N4O4 and a molecular weight of 413.26 g/mol. Its IUPAC name is [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133380310
Molecular FormulaC17H18Cl2N4O4
Molecular Weight413.26 g/mol
Exact Mass412.07
IUPAC Name[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1c(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N4O4/c1-21-12(9-13(18)16(21)19)10-20-14-3-2-11(8-15(14)23(25)26)17(24)22-4-6-27-7-5-22/h2-3,8-9,20H,4-7,10H2,1H3
InChIKeyHNORRNVYOGUXIB-UHFFFAOYSA-N
XLogP3.32
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
4-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797364
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
morpholin-4-yl-[3-nitro-4-[(1-prop-2-enylpiperidin-4-yl)amino]phenyl]methanone
CID 133320008
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238

Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133380310) is [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is Cn1c(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is HNORRNVYOGUXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4/c1-21-12(9-13(18)16(21)19)10-20-14-3-2-11(8-15(14)23(25)26)17(24)22-4-6-27-7-5-22/h2-3,8-9,20H,4-7,10H2,1H3.
What are the key properties of [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 413.26 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133380310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).