2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

C24H16ClN3O5 — CID 157396744

IUPAC2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccncc1[N+](=O)[O-])c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H16ClN3O5/c25-21-22(24(31)18-4-2-1-3-17(18)23(21)30)27-12-14-5-7-15(8-6-14)20(29)11-16-9-10-26-13-19(16)28(32)33/h1-10,13,27H,11-12H2
InChIKeyBMQTVBVAJUBGAW-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.03
Rot. Bonds7

About 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (PubChem CID 157396744) has the molecular formula C24H16ClN3O5 and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
PubChem CID157396744
Molecular FormulaC24H16ClN3O5
Molecular Weight461.86 g/mol
Exact Mass461.08
IUPAC Name2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccncc1[N+](=O)[O-])c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H16ClN3O5/c25-21-22(24(31)18-4-2-1-3-17(18)23(21)30)27-12-14-5-7-15(8-6-14)20(29)11-16-9-10-26-13-19(16)28(32)33/h1-10,13,27H,11-12H2
InChIKeyBMQTVBVAJUBGAW-UHFFFAOYSA-N
XLogP4.03
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
CID 159017337
2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148898004
2-chloro-3-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148721786
2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 147193150
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
CID 126485549
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 115984812
ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
CID 19742877
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (CID 157396744) is 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is O=C(Cc1ccncc1[N+](=O)[O-])c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The InChIKey is BMQTVBVAJUBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O5/c25-21-22(24(31)18-4-2-1-3-17(18)23(21)30)27-12-14-5-7-15(8-6-14)20(29)11-16-9-10-26-13-19(16)28(32)33/h1-10,13,27H,11-12H2.
What are the key properties of 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione has a molecular weight of 461.86 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 157396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).